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On the potential energy surface of the pyrene dimer
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SYSNO ASEP 0599136 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title On the potential energy surface of the pyrene dimer Author(s) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCIDArticle number 10762 Source Title International Journal of Molecular Sciences. - : MDPI - ISSN 1661-6596
Roč. 25, č. 19 (2024)Number of pages 18 s. Language eng - English Country CH - Switzerland Keywords intermolecular interactions ; potential energy surfaces ; pyrene dimer Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GF24-15057L GA ČR - Czech Science Foundation (CSF) EH22_008/0004607 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Research Infrastructure e-INFRA CZ II - 90254 - CESNET, zájmové sdružení právnických osob
ELIXIR CZ III - 90255 - Ústav organické chemie a biochemie AV ČR, v. v. i.Method of publishing Open access Institutional support UMCH-V - RVO:61389013 UT WOS 001332412800001 EID SCOPUS 85206471864 DOI https://doi.org/10.3390/ijms251910762 Annotation Knowledge of reliable geometries and associated intermolecular interaction energy (ΔE) values at key fragments of the potential energy surface (PES) in the gas phase is indispensable for the modeling of various properties of the pyrene dimer (PYD) and other important aggregate systems of a comparatively large size (ca. 50 atoms). The performance of the domain-based local pair natural orbital (DLPNO) variant of the coupled-cluster theory with singles, doubles and perturbative triples in the complete basis set limit [CCSD(T)/CBS] method for highly accurate predictions of the ΔE at a variety of regions of the PES was established for a representative set of pi-stacked dimers, which also includes the PYD. For geometries with the distance between stacked monomers close to a value of such a distance in the ΔE minimum structure, an excellent agreement between the canonical CCSD(T)/CBS results and their DLPNO counterparts was found. This finding enabled us to accurately characterize the lowest-lying configurations of the PYD, and the physical origin of their stabilization was thoroughly analyzed. The proposed DLPNO-CCSD(T)/CBS procedure should be applied with the aim of safely locating a global minimum of the PES and firmly establishing the pertaining ΔE of even larger dimers in studies of packing motifs of organic electronic devices and other novel materials. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2025 Electronic address https://www.mdpi.com/1422-0067/25/19/10762
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